methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate

C25H30N2O5 — CID 26198255

IUPACmethyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)c1
InChIInChI=1S/C25H30N2O5/c1-16-8-9-20(25(30)31-4)14-22(16)26-24(29)19-10-12-21(13-11-19)32-15-23(28)27-17(2)6-5-7-18(27)3/h8-14,17-18H,5-7,15H2,1-4H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyXJXRAKCUQJZFGL-QZTJIDSGSA-N
MW438.52 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate

methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate (PubChem CID 26198255) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate
PubChem CID26198255
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)c1
InChIInChI=1S/C25H30N2O5/c1-16-8-9-20(25(30)31-4)14-22(16)26-24(29)19-10-12-21(13-11-19)32-15-23(28)27-17(2)6-5-7-18(27)3/h8-14,17-18H,5-7,15H2,1-4H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyXJXRAKCUQJZFGL-QZTJIDSGSA-N
XLogP4.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-(2-methyl-4-propoxyphenyl)benzamide
CID 60540539
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-(4-methyl-2-propoxyphenyl)benzamide
CID 55901974
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-pyridin-4-ylbenzamide
CID 25352382
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605555
methyl 2-[[4-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]amino]benzoyl]amino]acetate
CID 55396774
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 24659652
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 47016422
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[6-(2-methoxyethoxy)-3-pyridinyl]benzamide
CID 55635303
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]benzoate
CID 7835922
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 55801206
N-[(2S)-1-aminopropan-2-yl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 120506249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate (CID 26198255) is methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)c1.
What is the InChIKey of methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate?
The InChIKey is XJXRAKCUQJZFGL-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-16-8-9-20(25(30)31-4)14-22(16)26-24(29)19-10-12-21(13-11-19)32-15-23(28)27-17(2)6-5-7-18(27)3/h8-14,17-18H,5-7,15H2,1-4H3,(H,26,29)/t17-,18-/m1/s1.
What are the key properties of methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate?
methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate has a molecular weight of 438.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 26198255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).